Information card for entry 2204590

Structure parameters

• Formula: C15 H14 O3
• Calculated formula: C15 H14 O3
• SMILES: C(=O)(C(c1ccccc1)O)OCc1ccccc1
• Title of publication: (<i>RS</i>)-Benzyl mandelate
• Authors of publication: Mughal, Robila K.; Pritchard, Robin G.; Davey, Roger J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o1984 - o1986
• a: 8.0627 ± 0.0003 Å
• b: 5.6494 ± 0.0002 Å
• c: 26.7944 ± 0.0011 Å
• α: 90°
• β: 94.13 ± 0.001°
• γ: 90°
• Cell volume: 1217.3 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes